Platinum PDOS

[Matt W]

Hi,

it might be best to post a bit of one of your pdos files to make it easier 
to help.

You say about a half the electrons seem to be missing?  Is it possible you 
running an unrestricted calculation and the other half is in the other spin 
channel - then there would be two pdos files, one for each spin? Without 
more output/input it is impossible to tell.Do you get the correct number of 
electrons overall when you do the integration?

Matt 

On Thursday, April 3, 2014 2:59:18 PM UTC+1, Michael Hartmann wrote:
>
> Dear all,
>
> I have just started using cp2k and am trying to calculate projected 
> density of states for 13 atom platinum clusters.  My input is as follows:
>
> &PRINT
>      &PDOS
>            NLUMO -1
>            &LDOS
>                 COMPONENTS .TRUE.
>                 LIST 1
>            &END LDOS
>      &END PDOS
> &END PRINT
>
> This gives me all of the information I am looking for, but the results do 
> not make any sense to me.  When I integrate the output to the fermi level 
> that is printed in the file that lists each angular momentum component, I 
> get an average d occupation for each platinum atom of about 4.6 electrons, 
> about half of what is expected.  I have done similar calculations on gold 
> clusters with other programs (turbomole, quantum espresso, gpaw) and have 
> not had problems.  I don't understand what could be wrong, am I missing 
> something in the input or miss interpreting the output?
>
> Thank you
>
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